CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16630_t1 (5782)

Formula C₇H₇O₅

MW 171.13

InChIKey FAPMWQLQJHWKNN-UFXCHAIANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP -1.0199

PSA 91.67

MR 36.9826

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.47325

PM7_Total_Energy_ev -2432.89245

PM7_Electronic_Energy_ev -11627.96028

PM7_Dipole_Debye 9.89222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.11

PM7_LUMO_Energy_ev 2.012

PM7_COSMO_Area_square_ang 179.17

PM7_COSMO_Volue_cubic_ang 183.84

PM7_Electron_Affinity_ev -2.012

PM7_Ionization_Energy_ev 5.11

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -1.549

PM7_Electronigativity_ev 1.549

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 0.33689988767200224

OPENEYE_Name (1~{S},3~{R})-3-hydroxy-4,5-dioxo-cyclohexanecarboxylate

SMILES C1C(CC(C(=O)C1=O)O)C(=O)[O-]

Canonical_SMILES OC(=O)[C@H]1C[C@@H](O)C(=O)C(=O)C1

InChI 1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-4,8H,1-2H2,(H,11,12)/p-1/fC7H7O5/q-1

InChI_3D 1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-4,8H,1-2H2,(H,11,12)/t3-,4+/m0/s1

AuxInfo 1/1/N:5,1,2,7,3,6,4,12,9,11,8,10/E:(11,12)/F:m/E:m/rA:19cCCCCCCCOOO-OOHHHHHHH/rB:s1;s1;s2;s2;s3;s5s6;d4;d3;s4;d6;s7;s1;s1;s2;s5;s5;s7;s12;/rC:;0,1.0052,0;.8675,-.4975,0;-1.7228,.6979,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-2.3671,1.4627,0;.8675,-1.4975,0;-2.063,-.2424,0;2.6003,-.5013,0;2.34,2.6473,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;2.8327,2.7322,0;

Duplicates ChEBI16630_t1;ChEBI30918_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t1.sdf

Formula	C₇H₇O₅
MW	171.13
InChIKey	FAPMWQLQJHWKNN-UFXCHAIANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	-1.0199
PSA	91.67
MR	36.9826
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.47325
PM7_Total_Energy_ev	-2432.89245
PM7_Electronic_Energy_ev	-11627.96028
PM7_Dipole_Debye	9.89222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.11
PM7_LUMO_Energy_ev	2.012
PM7_COSMO_Area_square_ang	179.17
PM7_COSMO_Volue_cubic_ang	183.84
PM7_Electron_Affinity_ev	-2.012
PM7_Ionization_Energy_ev	5.11
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-1.549
PM7_Electronigativity_ev	1.549
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	0.33689988767200224
OPENEYE_Name	(1~{S},3~{R})-3-hydroxy-4,5-dioxo-cyclohexanecarboxylate
SMILES	C1C(CC(C(=O)C1=O)O)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@H]1C[C@@H](O)C(=O)C(=O)C1
InChI	1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-4,8H,1-2H2,(H,11,12)/p-1/fC7H7O5/q-1
InChI_3D	1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-4,8H,1-2H2,(H,11,12)/t3-,4+/m0/s1
AuxInfo	1/1/N:5,1,2,7,3,6,4,12,9,11,8,10/E:(11,12)/F:m/E:m/rA:19cCCCCCCCOOO-OOHHHHHHH/rB:s1;s1;s2;s2;s3;s5s6;d4;d3;s4;d6;s7;s1;s1;s2;s5;s5;s7;s12;/rC:;0,1.0052,0;.8675,-.4975,0;-1.7228,.6979,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-2.3671,1.4627,0;.8675,-1.4975,0;-2.063,-.2424,0;2.6003,-.5013,0;2.34,2.6473,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;2.8327,2.7322,0;
Duplicates	ChEBI16630_t1;ChEBI30918_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16630_t1.sdf